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PubChem AID 856

Compile data set for download or QSAR
Found 82 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM39698
PNG
(MLS000519095 | N-octyl-4-quinazolinamine | N-octyl...)
Show SMILES CCCCCCCCNc1ncnc2ccccc12
Show InChI InChI=1S/C16H23N3/c1-2-3-4-5-6-9-12-17-16-14-10-7-8-11-15(14)18-13-19-16/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,17,18,19)
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n/an/a 42.0n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM39718
PNG
((2Z)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-2-indo...)
Show SMILES CCN1\C(=C/C=C/C2=[N+](CC)c3ccccc3C2(C)C)C(C)(C)c2ccccc12 |c:7|
Show InChI InChI=1S/C27H33N2/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2/h9-19H,7-8H2,1-6H3/q+1
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n/an/a 64n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41596
PNG
(2-[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl]...)
Show SMILES FC(F)(F)c1cc(c2ccc(nc2n1)C(C#N)c1cccc(Cl)c1)C(F)(F)F
Show InChI InChI=1S/C18H8ClF6N3/c19-10-3-1-2-9(6-10)12(8-26)14-5-4-11-13(17(20,21)22)7-15(18(23,24)25)28-16(11)27-14/h1-7,12H
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n/an/a 90n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41606
PNG
(MLS000324745 | N-[1,1,1,3,3,3-hexafluoro-2-[(6-nit...)
Show SMILES [O-][N+](=O)c1ccc2nc(NC(NC(=O)c3ccccc3)(C(F)(F)F)C(F)(F)F)sc2c1
Show InChI InChI=1S/C17H10F6N4O3S/c18-16(19,20)15(17(21,22)23,25-13(28)9-4-2-1-3-5-9)26-14-24-11-7-6-10(27(29)30)8-12(11)31-14/h1-8H,(H,24,26)(H,25,28)
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n/an/a 101n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41584
PNG
((4-decyl-1,2,3,5,6,7-hexahydrodicyclopenta[1,2-c:1...)
Show SMILES CCCCCCCCCCn1c2CCCc2c(=N)c2CCCc12
Show InChI InChI=1S/C21H34N2/c1-2-3-4-5-6-7-8-9-16-23-19-14-10-12-17(19)21(22)18-13-11-15-20(18)23/h22H,2-16H2,1H3
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n/an/a 333n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41599
PNG
((E)-[1-[4-(4-chlorobenzyl)oxyphenyl]-2,5-dimethyl-...)
Show SMILES Cc1cc(C=Nn2cnnc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1 |w:5.5|
Show InChI InChI=1S/C22H20ClN5O/c1-16-11-19(12-26-27-14-24-25-15-27)17(2)28(16)21-7-9-22(10-8-21)29-13-18-3-5-20(23)6-4-18/h3-12,14-15H,13H2,1-2H3
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n/an/a 362n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41580
PNG
((4-nonyl-1,2,3,5,6,7-hexahydrodicyclopenta[1,2-c:1...)
Show SMILES CCCCCCCCCn1c2CCCc2c(=N)c2CCCc12
Show InChI InChI=1S/C20H32N2/c1-2-3-4-5-6-7-8-15-22-18-13-9-11-16(18)20(21)17-12-10-14-19(17)22/h21H,2-15H2,1H3
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n/an/a 459n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41602
PNG
(4-(3,4-dihydro-1H-isoquinolin-2-yl)-8-methyl-5H-py...)
Show SMILES Cc1ccc2[nH]c3c(ncnc3c2c1)N1CCc2ccccc2C1
Show InChI InChI=1S/C20H18N4/c1-13-6-7-17-16(10-13)18-19(23-17)20(22-12-21-18)24-9-8-14-4-2-3-5-15(14)11-24/h2-7,10,12,23H,8-9,11H2,1H3
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n/an/a 569n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41587
PNG
(2'-(4-chlorophenyl)-1'-cyano-4'-spiro[fluorene-9,3...)
Show SMILES COC(=O)C1CN(C#N)N(c2ccc(Cl)cc2)C11c2ccccc2-c2ccccc12
Show InChI InChI=1S/C24H18ClN3O2/c1-30-23(29)22-14-27(15-26)28(17-12-10-16(25)11-13-17)24(22)20-8-4-2-6-18(20)19-7-3-5-9-21(19)24/h2-13,22H,14H2,1H3
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n/an/a 607n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM40314
PNG
(3-(4-Chloro-phenyl)-1,6-dimethyl-1H-pyrimido[5,4-e...)
Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C13H10ClN5O2/c1-18-12(20)9-11(16-13(18)21)19(2)17-10(15-9)7-3-5-8(14)6-4-7/h3-6H,1-2H3
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n/an/a 634n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41583
PNG
(2-[1-(2-Chloro-phenyl)-1H-pyrazolo[3,4-d]pyrimidin...)
Show SMILES COc1ccc(OC)c(NC(=O)CSc2ncnc3n(ncc23)-c2ccccc2Cl)c1
Show InChI InChI=1S/C21H18ClN5O3S/c1-29-13-7-8-18(30-2)16(9-13)26-19(28)11-31-21-14-10-25-27(20(14)23-12-24-21)17-6-4-3-5-15(17)22/h3-10,12H,11H2,1-2H3,(H,26,28)
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n/an/a 640n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM39773
PNG
((2Z)-3-ethyl-2-[(1-ethyl-8-methyl-2-quinolin-1-ium...)
Show SMILES CCN1\C(Sc2ccccc12)=C\c1ccc2cccc(C)c2[n+]1CC
Show InChI InChI=1S/C22H23N2S/c1-4-23-18(14-13-17-10-8-9-16(3)22(17)23)15-21-24(5-2)19-11-6-7-12-20(19)25-21/h6-15H,4-5H2,1-3H3/q+1
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n/an/a 686n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41591
PNG
((Z)-2,3-bis(chloranyl)-N-(6-methoxypyridin-3-yl)-3...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(C)cc2)cn1 |w:11.11|
Show InChI InChI=1S/C17H16Cl2N2O3S/c1-11-3-5-12(6-4-11)10-25(23)16(19)15(18)17(22)21-13-7-8-14(24-2)20-9-13/h3-9H,10H2,1-2H3,(H,21,22)
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n/an/a 752n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41612
PNG
(4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-mor...)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)N1CCOCC1)c1ccc(CN2CCc3ccccc3C2)cc1
Show InChI InChI=1S/C27H29N3O4S/c31-27(28-25-9-11-26(12-10-25)35(32,33)30-15-17-34-18-16-30)23-7-5-21(6-8-23)19-29-14-13-22-3-1-2-4-24(22)20-29/h1-12H,13-20H2,(H,28,31)
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n/an/a 773n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41588
PNG
(MLS000549502 | N-[3-(1-adamantylcarbonylamino)-5-p...)
Show SMILES [H]C12CC3([H])CC([H])(C1)CC(C2)(C3)C(=O)Nc1cc(NC(=O)C23CC4([H])CC([H])(CC([H])(C4)C2)C3)cc(c1)C(=O)N1CCCCC1 |TLB:26:27:33:24.23.32,5:3:11:6.9.8,THB:2:3:9:1.11.8,5:6:11:3.12.2,29:30:23:27.34.26,29:27:23:30.33.32|
Show InChI InChI=1S/C34H45N3O3/c38-30(37-4-2-1-3-5-37)27-12-28(35-31(39)33-15-21-6-22(16-33)8-23(7-21)17-33)14-29(13-27)36-32(40)34-18-24-9-25(19-34)11-26(10-24)20-34/h12-14,21-26H,1-11,15-20H2,(H,35,39)(H,36,40)
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n/an/a 793n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM36900
PNG
(4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-8...)
Show SMILES Fc1ccc2[nH]c3c(ncnc3c2c1)N1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C22H20FN5O2/c23-15-2-3-17-16(10-15)20-21(26-17)22(25-12-24-20)28-7-5-27(6-8-28)11-14-1-4-18-19(9-14)30-13-29-18/h1-4,9-10,12,26H,5-8,11,13H2
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n/an/a 810n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41598
PNG
(4-[1-oxo-2-[[2-oxo-2-[[4-(4-phenylphenyl)-2-thiazo...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)CSCC(=O)Nc1nc(cs1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H28N4O4S2/c1-2-34-26(33)30-14-12-29(13-15-30)24(32)18-35-17-23(31)28-25-27-22(16-36-25)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,16H,2,12-15,17-18H2,1H3,(H,27,28,31)
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n/an/a 873n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM39093
PNG
(6-tert-butyl-3-(3-methoxyphenyl)-7H-[1,2,4]triazol...)
Show SMILES COc1cccc(c1)-c1nnc2SCC(=Nn12)C(C)(C)C |c:15|
Show InChI InChI=1S/C15H18N4OS/c1-15(2,3)12-9-21-14-17-16-13(19(14)18-12)10-6-5-7-11(8-10)20-4/h5-8H,9H2,1-4H3
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n/an/a 1.07E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM39687
PNG
((2E)-1-ethyl-2-[(1-ethyl-2-quinolin-1-iumyl)methyl...)
Show SMILES CCN1\C(=C\c2ccc3ccccc3[n+]2CC)C=Cc2ccccc12 |c:19|
Show InChI InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1
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n/an/a 1.08E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41614
PNG
(7-(4-chlorophenyl)-1,3-dimethyl-5,5-bis(trifluorom...)
Show SMILES Cn1c2NC(=NC(c2c(=O)n(C)c1=O)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)cc1 |c:4|
Show InChI InChI=1S/C16H11ClF6N4O2/c1-26-11-9(12(28)27(2)13(26)29)14(15(18,19)20,16(21,22)23)25-10(24-11)7-3-5-8(17)6-4-7/h3-6H,1-2H3,(H,24,25)
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n/an/a 1.20E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41590
PNG
(6-methoxy-2-(4-methoxyphenyl)-3-[3-(trifluoromethy...)
Show SMILES COc1ccc(cc1)-c1c(Sc2cccc(c2)C(F)(F)F)c2ccc(OC)cc2s1=O
Show InChI InChI=1S/C23H17F3O3S2/c1-28-16-8-6-14(7-9-16)22-21(19-11-10-17(29-2)13-20(19)31(22)27)30-18-5-3-4-15(12-18)23(24,25)26/h3-13H,1-2H3
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n/an/a 1.26E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM31052
PNG
(1-[1,1-bis(trifluoromethyl)propyl]-3-[5-(trifluoro...)
Show SMILES CCC(NC(=O)Nc1nnc(s1)C(F)(F)F)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C9H7F9N4OS/c1-2-6(8(13,14)15,9(16,17)18)20-4(23)19-5-22-21-3(24-5)7(10,11)12/h2H2,1H3,(H2,19,20,22,23)
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n/an/a 1.26E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM34671
PNG
(1,3,6-Trimethyl-1H-pyrimido[5,4-e][1,2,4]triazine-...)
Show SMILES Cc1nn(C)c2nc(=O)n(C)c(=O)c2n1
Show InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3
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n/an/a 1.27E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41593
PNG
((Z)-2,3-bis(chloranyl)-N-(6-methoxypyridin-3-yl)-3...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccccc2)cn1 |w:11.11|
Show InChI InChI=1S/C16H14Cl2N2O3S/c1-23-13-8-7-12(9-19-13)20-16(21)14(17)15(18)24(22)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21)
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n/an/a 1.28E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM38908
PNG
(4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-7...)
Show SMILES COc1ccc2c(c1)[nH]c1c(ncnc21)N1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C23H23N5O3/c1-29-16-3-4-17-18(11-16)26-22-21(17)24-13-25-23(22)28-8-6-27(7-9-28)12-15-2-5-19-20(10-15)31-14-30-19/h2-5,10-11,13,26H,6-9,12,14H2,1H3
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n/an/a 1.41E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41589
PNG
((Z)-2,3-bis(chloranyl)-N-(6-methoxypyridin-3-yl)-3...)
Show SMILES COc1ccc(NC(=O)C(\Cl)=C(\Cl)S(=O)(=O)Cc2ccc(C)cc2)cn1
Show InChI InChI=1S/C17H16Cl2N2O4S/c1-11-3-5-12(6-4-11)10-26(23,24)16(19)15(18)17(22)21-13-7-8-14(25-2)20-9-13/h3-9H,10H2,1-2H3,(H,21,22)/b16-15+
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n/an/a 1.43E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM40695
PNG
(10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroi...)
Show SMILES Cc1ccc(cc1)-n1c(c[n+]-2c1CCc1ccc3cccnc3c-21)-c1ccc(Br)cc1
Show InChI InChI=1S/C27H21BrN3/c1-18-4-13-23(14-5-18)31-24(19-8-11-22(28)12-9-19)17-30-25(31)15-10-21-7-6-20-3-2-16-29-26(20)27(21)30/h2-9,11-14,16-17H,10,15H2,1H3/q+1
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n/an/a 1.49E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41611
PNG
(4-chloranyl-6-[4-[3-(4-chlorophenyl)-1H-pyrazol-5-...)
Show SMILES Nc1nc(Cl)cc(n1)N1CCC(CC1)c1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H18Cl2N6/c19-13-3-1-11(2-4-13)14-9-15(25-24-14)12-5-7-26(8-6-12)17-10-16(20)22-18(21)23-17/h1-4,9-10,12H,5-8H2,(H,24,25)(H2,21,22,23)
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n/an/a 1.49E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41592
PNG
((Z)-2,3-bis(chloranyl)-N-(6-methoxypyridin-3-yl)-3...)
Show SMILES COc1ccc(NC(=O)C(\Cl)=C(\Cl)S(=O)(=O)Cc2ccccc2)cn1
Show InChI InChI=1S/C16H14Cl2N2O4S/c1-24-13-8-7-12(9-19-13)20-16(21)14(17)15(18)25(22,23)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21)/b15-14+
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n/an/a 1.56E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM36917
PNG
(4-(cyclohexylamino)-2-(3,5-dimethyl-1-pyrazolyl)-5...)
Show SMILES CCOC(=O)c1cnc(nc1NC1CCCCC1)-n1nc(C)cc1C
Show InChI InChI=1S/C18H25N5O2/c1-4-25-17(24)15-11-19-18(23-13(3)10-12(2)22-23)21-16(15)20-14-8-6-5-7-9-14/h10-11,14H,4-9H2,1-3H3,(H,19,20,21)
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n/an/a 1.75E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM36851
PNG
(MLS000072751 | N-(5-Benzotriazol-1-ylmethyl-[1,3,4...)
Show SMILES CCN(C(=O)c1ccc(cc1)C(C)(C)C)c1nnc(Cn2nnc3ccccc23)s1
Show InChI InChI=1S/C22H24N6OS/c1-5-27(20(29)15-10-12-16(13-11-15)22(2,3)4)21-25-24-19(30-21)14-28-18-9-7-6-8-17(18)23-26-28/h6-13H,5,14H2,1-4H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM36887
PNG
(4-(1-azepanyl)-8-methyl-5H-pyrimido[5,4-b]indole |...)
Show SMILES Cc1ccc2[nH]c3c(ncnc3c2c1)N1CCCCCC1
Show InChI InChI=1S/C17H20N4/c1-12-6-7-14-13(10-12)15-16(20-14)17(19-11-18-15)21-8-4-2-3-5-9-21/h6-7,10-11,20H,2-5,8-9H2,1H3
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n/an/a 1.81E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41613
PNG
(5-bromanyl-N-[[3-(4-methylphenyl)-1-phenyl-pyrazol...)
Show SMILES Cc1ccc(cc1)-c1nn(cc1C=NNC(=O)c1ccc(Br)o1)-c1ccccc1 |w:13.15|
Show InChI InChI=1S/C22H17BrN4O2/c1-15-7-9-16(10-8-15)21-17(14-27(26-21)18-5-3-2-4-6-18)13-24-25-22(28)19-11-12-20(23)29-19/h2-14H,1H3,(H,25,28)
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n/an/a 1.82E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41594
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-methoxyphenyl)methyls...)
Show SMILES COc1ccc(CS(=O)(=O)C(\Cl)=C(\Cl)C(=O)Nc2ccc(OC)nc2)cc1
Show InChI InChI=1S/C17H16Cl2N2O5S/c1-25-13-6-3-11(4-7-13)10-27(23,24)16(19)15(18)17(22)21-12-5-8-14(26-2)20-9-12/h3-9H,10H2,1-2H3,(H,21,22)/b16-15+
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n/an/a 1.84E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM38993
PNG
((1Z,3Z)-1,4-bis(butylsulfonyl)buta-1,3-diene | MLS...)
Show SMILES CCCCS(=O)(=O)\C=C/C=C\S(=O)(=O)CCCC
Show InChI InChI=1S/C12H22O4S2/c1-3-5-9-17(13,14)11-7-8-12-18(15,16)10-6-4-2/h7-8,11-12H,3-6,9-10H2,1-2H3/b11-7-,12-8-
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n/an/a 1.96E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41581
PNG
(2-Methoxy-N-{4-[4-(morpholine-4-sulfonyl)-phenyl]-...)
Show SMILES COc1ccccc1C(=O)Nc1nc(cs1)-c1ccc(cc1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C21H21N3O5S2/c1-28-19-5-3-2-4-17(19)20(25)23-21-22-18(14-30-21)15-6-8-16(9-7-15)31(26,27)24-10-12-29-13-11-24/h2-9,14H,10-13H2,1H3,(H,22,23,25)
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n/an/a 2.25E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41600
PNG
(3-(3-nitrophenyl)-1-phenyl-2-propyn-1-one | 3-(3-n...)
Show SMILES [O-][N+](=O)c1cccc(c1)C#CC(=O)c1ccccc1
Show InChI InChI=1S/C15H9NO3/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19/h1-8,11H
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n/an/a 2.27E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM31060
PNG
(1-cyclopentyl-3-(1-methyl-2-benzimidazolyl)-2-pyrr...)
Show SMILES Cn1c(nc2ccccc12)-c1c(N)n(C2CCCC2)c2nc3ccccc3nc12 |(8.02,2.68,;9.56,2.68,;10.45,1.44,;11.91,1.91,;11.92,3.44,;13.06,4.47,;12.75,5.98,;11.28,6.46,;10.14,5.43,;10.45,3.92,;9.98,-.02,;10.88,-1.26,;12.42,-1.26,;9.98,-2.5,;10.45,-3.96,;9.55,-5.21,;10.46,-6.46,;11.92,-5.98,;11.92,-4.44,;8.52,-2.03,;7.19,-2.8,;5.85,-2.03,;4.48,-2.85,;3.08,-2.06,;3.08,-.46,;4.48,.33,;5.85,-.49,;7.19,.28,;8.52,-.49,)|
Show InChI InChI=1S/C23H22N6/c1-28-18-13-7-6-12-17(18)27-22(28)19-20-23(26-16-11-5-4-10-15(16)25-20)29(21(19)24)14-8-2-3-9-14/h4-7,10-14H,2-3,8-9,24H2,1H3
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n/an/a 2.37E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM34707
PNG
(MLS000571067 | SMR000150695 | [(2,5-dimethyl-4-oxi...)
Show SMILES Oc1cc(=C)c(NOS(=O)(=O)c2ccccc2)cc1=C
Show InChI InChI=1S/C14H13NO4S/c1-10-9-14(16)11(2)8-13(10)15-19-20(17,18)12-6-4-3-5-7-12/h3-9,15-16H,1-2H2
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n/an/a 2.39E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41607
PNG
((4,5-dichloro-6-oxopyridazin-1-yl)methyl 2-chlorob...)
Show SMILES Clc1ccccc1C(=O)OCn1ncc(Cl)c(Cl)c1=O
Show InChI InChI=1S/C12H7Cl3N2O3/c13-8-4-2-1-3-7(8)12(19)20-6-17-11(18)10(15)9(14)5-16-17/h1-5H,6H2
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n/an/a 2.58E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41597
PNG
(2,3-dimethyl-4-{[(phenylsulfonyl)oxy]imino}-2,5-cy...)
Show SMILES CC1=C(C)C(C=CC1=O)=NOS(=O)(=O)c1ccccc1 |w:9.10,c:1,5|
Show InChI InChI=1S/C14H13NO4S/c1-10-11(2)14(16)9-8-13(10)15-19-20(17,18)12-6-4-3-5-7-12/h3-9H,1-2H3
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n/an/a 2.65E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41585
PNG
((E)-4,4-dimethyl-1-(3-nitrophenyl)-2-(1,2,4-triazo...)
Show SMILES CC(C)(C)C(=O)C(=C/c1cccc(c1)[N+]([O-])=O)\n1cncn1
Show InChI InChI=1S/C15H16N4O3/c1-15(2,3)14(20)13(18-10-16-9-17-18)8-11-5-4-6-12(7-11)19(21)22/h4-10H,1-3H3/b13-8+
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n/an/a 2.92E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM34657
PNG
(MLS000121202 | SMR000118624 | [(3-methyl-4-oxidany...)
Show SMILES CC1=CC(C=CC1=O)=NOS(=O)(=O)c1ccccc1 |w:8.9,c:4,t:1|
Show InChI InChI=1S/C13H11NO4S/c1-10-9-11(7-8-13(10)15)14-18-19(16,17)12-5-3-2-4-6-12/h2-9H,1H3
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n/an/a 2.92E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41610
PNG
(5-[1-(4-fluorophenyl)-1,2,3,4-tetrazol-5-yl]-2-thi...)
Show SMILES Fc1ccc(cc1)-n1nnnc1-c1cnc(nc1C(F)(F)F)-c1cccs1
Show InChI InChI=1S/C16H8F4N6S/c17-9-3-5-10(6-4-9)26-15(23-24-25-26)11-8-21-14(12-2-1-7-27-12)22-13(11)16(18,19)20/h1-8H
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n/an/a 2.92E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM37140
PNG
(MLS000096729 | N-[3-chloro-4-[4-(1-oxobutyl)-1-pip...)
Show SMILES CCCC(=O)N1CCN(CC1)c1ccc(NC(=O)c2cc3ccccc3o2)cc1Cl
Show InChI InChI=1S/C23H24ClN3O3/c1-2-5-22(28)27-12-10-26(11-13-27)19-9-8-17(15-18(19)24)25-23(29)21-14-16-6-3-4-7-20(16)30-21/h3-4,6-9,14-15H,2,5,10-13H2,1H3,(H,25,29)
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n/an/a 2.95E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41609
PNG
((4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-methylb...)
Show SMILES Cc1ccc(cc1)C(=O)OCn1ncc(Cl)c(Cl)c1=O
Show InChI InChI=1S/C13H10Cl2N2O3/c1-8-2-4-9(5-3-8)13(19)20-7-17-12(18)11(15)10(14)6-16-17/h2-6H,7H2,1H3
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n/an/a 3.08E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM31042
PNG
((5-acetamido-4-acetyloxy-2,1,3-benzoxadiazol-7-yl)...)
Show SMILES CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O
Show InChI InChI=1S/C12H11N3O6/c1-5(16)13-8-4-9(19-6(2)17)10-11(15-21-14-10)12(8)20-7(3)18/h4H,1-3H3,(H,13,16)
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n/an/a 3.34E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM36923
PNG
((Z)-3,4-bis(benzenesulfonyl)-2-buten-1-ol | (Z)-3,...)
Show SMILES OC\C=C(\CS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C16H16O5S2/c17-12-11-16(23(20,21)15-9-5-2-6-10-15)13-22(18,19)14-7-3-1-4-8-14/h1-11,17H,12-13H2/b16-11-
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n/an/a 3.71E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41608
PNG
((4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorob...)
Show SMILES Fc1ccc(cc1)C(=O)OCn1ncc(Cl)c(Cl)c1=O
Show InChI InChI=1S/C12H7Cl2FN2O3/c13-9-5-16-17(11(18)10(9)14)6-20-12(19)7-1-3-8(15)4-2-7/h1-5H,6H2
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n/an/a 3.81E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM37054
PNG
(3-[(5-chloranyl-1,3-benzoxazol-2-yl)sulfanyl]-1-be...)
Show SMILES Clc1ccc2oc(SC3=CS(=O)(=O)c4ccccc34)nc2c1 |t:8|
Show InChI InChI=1S/C15H8ClNO3S2/c16-9-5-6-12-11(7-9)17-15(20-12)21-13-8-22(18,19)14-4-2-1-3-10(13)14/h1-8H
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n/an/a 4.04E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM31041
PNG
(3-Bromo-4-chloro-7-diethylamino-chromen-2-one | 3-...)
Show SMILES CCN(CC)c1ccc2c(Cl)c(Br)c(=O)oc2c1
Show InChI InChI=1S/C13H13BrClNO2/c1-3-16(4-2)8-5-6-9-10(7-8)18-13(17)11(14)12(9)15/h5-7H,3-4H2,1-2H3
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n/an/a 4.37E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41586
PNG
(6-Bromo-2-(3,5-dimethyl-1H-pyrazol-4-yl)-benzo[de]...)
Show SMILES Cc1n[nH]c(C)c1N1C(=O)c2cccc3c(Br)ccc(C1=O)c23
Show InChI InChI=1S/C17H12BrN3O2/c1-8-15(9(2)20-19-8)21-16(22)11-5-3-4-10-13(18)7-6-12(14(10)11)17(21)23/h3-7H,1-2H3,(H,19,20)
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n/an/a 5.75E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41601
PNG
(4-(10-Methyl-8-phenyl-6-m-tolylamino-8,11-dihydro-...)
Show SMILES Cc1nn(c2N=C3N(C(c12)c1ccc(O)c(O)c1)c1ccccc1N=C3Nc1cccc(C)c1)-c1ccccc1 |c:5,28|
Show InChI InChI=1S/C32H26N6O2/c1-19-9-8-10-22(17-19)33-30-32-35-31-28(20(2)36-38(31)23-11-4-3-5-12-23)29(21-15-16-26(39)27(40)18-21)37(32)25-14-7-6-13-24(25)34-30/h3-18,29,39-40H,1-2H3,(H,33,34)
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n/an/a 8.00E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM31071
PNG
((E)-3-[5-(1-azepanyl)-2-furanyl]-2-(4-fluorophenyl...)
Show SMILES Fc1ccc(cc1)C(=C/c1ccc(o1)N1CCCCCC1)\C#N
Show InChI InChI=1S/C19H19FN2O/c20-17-7-5-15(6-8-17)16(14-21)13-18-9-10-19(23-18)22-11-3-1-2-4-12-22/h5-10,13H,1-4,11-12H2/b16-13-
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n/an/a 9.67E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41603
PNG
(4-(10-Methyl-8-phenyl-6-p-tolylamino-8,11-dihydro-...)
Show SMILES Cc1nn(c2N=C3N(C(c12)c1ccc(O)c(O)c1)c1ccccc1N=C3Nc1ccc(C)cc1)-c1ccccc1 |c:5,28|
Show InChI InChI=1S/C32H26N6O2/c1-19-12-15-22(16-13-19)33-30-32-35-31-28(20(2)36-38(31)23-8-4-3-5-9-23)29(21-14-17-26(39)27(40)18-21)37(32)25-11-7-6-10-24(25)34-30/h3-18,29,39-40H,1-2H3,(H,33,34)
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n/an/a 9.98E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41604
PNG
(4-(10-Methyl-8-phenyl-6-phenylamino-8,11-dihydro-5...)
Show SMILES Cc1nn(c2N=C3N(C(c12)c1ccc(O)c(O)c1)c1ccccc1N=C3Nc1ccccc1)-c1ccccc1 |c:5,28|
Show InChI InChI=1S/C31H24N6O2/c1-19-27-28(20-16-17-25(38)26(39)18-20)36-24-15-9-8-14-23(24)33-29(32-21-10-4-2-5-11-21)31(36)34-30(27)37(35-19)22-12-6-3-7-13-22/h2-18,28,38-39H,1H3,(H,32,33)
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n/an/a 1.05E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM31045
PNG
(1-Ethyl-4-hydroxy-2-oxo-1,2-dihydro-quinoline-3-ca...)
Show SMILES CCn1c2ccccc2c(O)c(C(=O)Nc2nc3ccccc3[nH]2)c1=O
Show InChI InChI=1S/C19H16N4O3/c1-2-23-14-10-6-3-7-11(14)16(24)15(18(23)26)17(25)22-19-20-12-8-4-5-9-13(12)21-19/h3-10,24H,2H2,1H3,(H2,20,21,22,25)
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n/an/a 2.91E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41633
PNG
(3-(3-pyridinyl)-6-(trifluoromethyl)-2-thieno[3,2-b...)
Show SMILES OC(=O)c1sc2cc(cnc2c1-c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C14H7F3N2O2S/c15-14(16,17)8-4-9-11(19-6-8)10(12(22-9)13(20)21)7-2-1-3-18-5-7/h1-6H,(H,20,21)
PDB

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n/an/a>4.00E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41632
PNG
(N-(4-fluorophenyl)-2-phenyl-4-(trifluoromethyl)-1,...)
Show SMILES Fc1ccc(NC(=O)c2sc(nc2C(F)(F)F)-c2ccccc2)cc1
Show InChI InChI=1S/C17H10F4N2OS/c18-11-6-8-12(9-7-11)22-15(24)13-14(17(19,20)21)23-16(25-13)10-4-2-1-3-5-10/h1-9H,(H,22,24)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41616
PNG
(3-(2-thienyl)-6-(trifluoromethyl)thieno[3,2-b]pyri...)
Show SMILES OC(=O)c1sc2cc(cnc2c1-c1cccs1)C(F)(F)F
Show InChI InChI=1S/C13H6F3NO2S2/c14-13(15,16)6-4-8-10(17-5-6)9(7-2-1-3-20-7)11(21-8)12(18)19/h1-5H,(H,18,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41634
PNG
(4-morpholinyl-[3-phenyl-6-(trifluoromethyl)-2-thie...)
Show SMILES FC(F)(F)c1cnc2c(c(sc2c1)C(=O)N1CCOCC1)-c1ccccc1
Show InChI InChI=1S/C19H15F3N2O2S/c20-19(21,22)13-10-14-16(23-11-13)15(12-4-2-1-3-5-12)17(27-14)18(25)24-6-8-26-9-7-24/h1-5,10-11H,6-9H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41630
PNG
(3-phenyl-6-(trifluoromethyl)-2-thieno[3,2-b]pyridi...)
Show SMILES OC(=O)c1sc2cc(cnc2c1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C15H8F3NO2S/c16-15(17,18)9-6-10-12(19-7-9)11(13(22-10)14(20)21)8-4-2-1-3-5-8/h1-7H,(H,20,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41595
PNG
(MLS000540468 | N-(4-fluorophenyl)-3-(2-thienyl)-6-...)
Show SMILES Fc1ccc(NC(=O)c2sc3cc(cnc3c2-c2cccs2)C(F)(F)F)cc1
Show InChI InChI=1S/C19H10F4N2OS2/c20-11-3-5-12(6-4-11)25-18(26)17-15(13-2-1-7-27-13)16-14(28-17)8-10(9-24-16)19(21,22)23/h1-9H,(H,25,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41626
PNG
(N-(4-fluorophenyl)-3-[3-(trifluoromethyl)benzyl]su...)
Show SMILES Fc1ccc(NC(=O)c2sccc2S(=O)(=O)Cc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C19H13F4NO3S2/c20-14-4-6-15(7-5-14)24-18(25)17-16(8-9-28-17)29(26,27)11-12-2-1-3-13(10-12)19(21,22)23/h1-10H,11H2,(H,24,25)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41617
PNG
(N-(dimethylaminomethylene)-3-(2-thienyl)-6-(triflu...)
Show SMILES CN(C)\C=N\C(=O)c1sc2cc(cnc2c1-c1cccs1)C(F)(F)F
Show InChI InChI=1S/C16H12F3N3OS2/c1-22(2)8-21-15(23)14-12(10-4-3-5-24-10)13-11(25-14)6-9(7-20-13)16(17,18)19/h3-8H,1-2H3/b21-8+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41618
PNG
(3-(2-thienyl)-2-(1H-1,2,4-triazol-5-yl)-6-(trifluo...)
Show SMILES FC(F)(F)c1cnc2c(-c3cccs3)c(sc2c1)-c1nnc[nH]1
Show InChI InChI=1S/C14H7F3N4S2/c15-14(16,17)7-4-9-11(18-5-7)10(8-2-1-3-22-8)12(23-9)13-19-6-20-21-13/h1-6H,(H,19,20,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41624
PNG
(3-phenyl-6-(trifluoromethyl)-2-thieno[3,2-b]pyridi...)
Show SMILES COC(=O)c1sc2cc(cnc2c1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H10F3NO2S/c1-22-15(21)14-12(9-5-3-2-4-6-9)13-11(23-14)7-10(8-20-13)16(17,18)19/h2-8H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41621
PNG
(3-(2-thienyl)-6-(trifluoromethyl)thieno[3,2-b]pyri...)
Show SMILES FC(F)(F)c1cnc2c(csc2c1)-c1cccs1
Show InChI InChI=1S/C12H6F3NS2/c13-12(14,15)7-4-10-11(16-5-7)8(6-18-10)9-2-1-3-17-9/h1-6H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41615
PNG
(3-(2-thienyl)-6-(trifluoromethyl)thieno[3,2-b]pyri...)
Show SMILES NC(=O)c1sc2cc(cnc2c1-c1cccs1)C(F)(F)F
Show InChI InChI=1S/C13H7F3N2OS2/c14-13(15,16)6-4-8-10(18-5-6)9(7-2-1-3-20-7)11(21-8)12(17)19/h1-5H,(H2,17,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41627
PNG
(3-(2-pyridinyl)-6-(trifluoromethyl)-2-thieno[3,2-b...)
Show SMILES OC(=O)c1sc2cc(cnc2c1-c1ccccn1)C(F)(F)F
Show InChI InChI=1S/C14H7F3N2O2S/c15-14(16,17)7-5-9-11(19-6-7)10(12(22-9)13(20)21)8-3-1-2-4-18-8/h1-6H,(H,20,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41625
PNG
(3-(2-pyridinyl)-6-(trifluoromethyl)-2-thieno[3,2-b...)
Show SMILES COC(=O)c1sc2cc(cnc2c1-c1ccccn1)C(F)(F)F
Show InChI InChI=1S/C15H9F3N2O2S/c1-22-14(21)13-11(9-4-2-3-5-19-9)12-10(23-13)6-8(7-20-12)15(16,17)18/h2-7H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41636
PNG
(N-(4-fluorophenyl)-3-methyl-2-thiophenecarboxamide...)
Show SMILES Cc1ccsc1C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C12H10FNOS/c1-8-6-7-16-11(8)12(15)14-10-4-2-9(13)3-5-10/h2-7H,1H3,(H,14,15)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41628
PNG
(N-(4-fluorophenyl)-4-methyl-2-(2-thienyl)thiazole-...)
Show SMILES Cc1nc(sc1C(=O)Nc1ccc(F)cc1)-c1cccs1
Show InChI InChI=1S/C15H11FN2OS2/c1-9-13(21-15(17-9)12-3-2-8-20-12)14(19)18-11-6-4-10(16)5-7-11/h2-8H,1H3,(H,18,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41620
PNG
(3-(2-thienyl)-6-(trifluoromethyl)thieno[3,2-b]pyri...)
Show SMILES COC(=O)c1sc2cc(cnc2c1-c1cccs1)C(F)(F)F
Show InChI InChI=1S/C14H8F3NO2S2/c1-20-13(19)12-10(8-3-2-4-21-8)11-9(22-12)5-7(6-18-11)14(15,16)17/h2-6H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41635
PNG
(N-(dimethylaminomethylene)-3-phenyl-6-(trifluorome...)
Show SMILES CN(C)\C=N\C(=O)c1sc2cc(cnc2c1-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C18H14F3N3OS/c1-24(2)10-23-17(25)16-14(11-6-4-3-5-7-11)15-13(26-16)8-12(9-22-15)18(19,20)21/h3-10H,1-2H3/b23-10+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41631
PNG
(3-(3-pyridinyl)-6-(trifluoromethyl)-2-thieno[3,2-b...)
Show SMILES COC(=O)c1sc2cc(cnc2c1-c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C15H9F3N2O2S/c1-22-14(21)13-11(8-3-2-4-19-6-8)12-10(23-13)5-9(7-20-12)15(16,17)18/h2-7H,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41629
PNG
(N-(4-fluorophenyl)-2-thiophenecarboxamide | N-(4-f...)
Show SMILES Fc1ccc(NC(=O)c2cccs2)cc1
Show InChI InChI=1S/C11H8FNOS/c12-8-3-5-9(6-4-8)13-11(14)10-2-1-7-15-10/h1-7H,(H,13,14)
PDB

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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41619
PNG
(3-(2-furanyl)-6-(trifluoromethyl)-2-thieno[3,2-b]p...)
Show SMILES OC(=O)c1sc2cc(cnc2c1-c1ccco1)C(F)(F)F
Show InChI InChI=1S/C13H6F3NO3S/c14-13(15,16)6-4-8-10(17-5-6)9(7-2-1-3-20-7)11(21-8)12(18)19/h1-5H,(H,18,19)
PDB

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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41622
PNG
(N-(4-fluorophenyl)-2-(2-thienyl)cinchoninamide | N...)
Show SMILES Fc1ccc(NC(=O)c2cc(nc3ccccc23)-c2cccs2)cc1
Show InChI InChI=1S/C20H13FN2OS/c21-13-7-9-14(10-8-13)22-20(24)16-12-18(19-6-3-11-25-19)23-17-5-2-1-4-15(16)17/h1-12H,(H,22,24)
PDB

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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41582
PNG
(4-Hydroxy-4-methyl-6-oxo-2-phenyl-cyclohexane-1,3-...)
Show SMILES CCOC(=O)C1C(C(C(=O)OCC)C(C)(O)CC1=O)c1ccccc1
Show InChI InChI=1S/C19H24O6/c1-4-24-17(21)15-13(20)11-19(3,23)16(18(22)25-5-2)14(15)12-9-7-6-8-10-12/h6-10,14-16,23H,4-5,11H2,1-3H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41595
PNG
(MLS000540468 | N-(4-fluorophenyl)-3-(2-thienyl)-6-...)
Show SMILES Fc1ccc(NC(=O)c2sc3cc(cnc3c2-c2cccs2)C(F)(F)F)cc1
Show InChI InChI=1S/C19H10F4N2OS2/c20-11-3-5-12(6-4-11)25-18(26)17-15(13-2-1-7-27-13)16-14(28-17)8-10(9-24-16)19(21,22)23/h1-9H,(H,25,26)
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n/an/a>5.00E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 2


(Homo sapiens (Human))		BDBM41605
PNG
(3-(1-Methyl-1H-benzoimidazol-2-yl)-1-(3-phenyl-pro...)
Show SMILES Cn1c(nc2ccccc12)-c1c(N)n(CCCc2ccccc2)c2nc3ccccc3nc12 |(8.02,4.62,;9.56,4.62,;10.46,3.38,;11.91,3.85,;11.92,5.38,;13.07,6.41,;12.75,7.91,;11.28,8.39,;10.14,7.36,;10.46,5.86,;9.98,1.92,;10.88,.68,;12.42,.68,;9.98,-.56,;10.46,-2.03,;9.43,-3.17,;9.91,-4.64,;8.88,-5.78,;7.37,-5.47,;6.34,-6.61,;6.82,-8.08,;8.33,-8.39,;9.35,-7.25,;8.52,-.09,;7.19,-.86,;5.85,-.09,;4.48,-.92,;3.08,-.13,;3.08,1.48,;4.48,2.27,;5.85,1.45,;7.19,2.22,;8.52,1.45,)|
Show InChI InChI=1S/C27H24N6/c1-32-22-16-8-7-15-21(22)31-26(32)23-24-27(30-20-14-6-5-13-19(20)29-24)33(25(23)28)17-9-12-18-10-3-2-4-11-18/h2-8,10-11,13-16H,9,12,17,28H2,1H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2WQ027W
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%